Information card for entry 1547121

Structure parameters

• Formula: C9 H12 O3
• Calculated formula: C9 H12 O3
• SMILES: o1c(=O)c(c(O)c(c1CC)C)C
• Title of publication: Aluminum Chloride-Mediated Dieckmann Cyclization for the Synthesis of Cyclic 2-Alkyl-1,3-alkanediones: One-Step Synthesis of the Chiloglottones.
• Authors of publication: Armaly, Ahlam M.; Bar, Sukanta; Schindler, Corinna S.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 3958 - 3961
• a: 7.882 ± 0.0002 Å
• b: 9.3288 ± 0.0002 Å
• c: 11.9801 ± 0.0008 Å
• α: 90°
• β: 105.794 ± 0.007°
• γ: 90°
• Cell volume: 847.64 ± 0.07 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No